CID 5278979

1h-indole-4-carboxamide, n-[(1s,2s)-3-[(2s)-4,4-difluoro-3,3-dimethyl-2-[(2-propenylamino)carbonyl]-1-pyrrolidinyl]-1-[(3-fluorophenyl)methyl]-2-hydroxy-3-oxopropyl]-2,3-dihydro-

Structural Information

Molecular Formula
C29H33F3N4O4
SMILES
CC1([C@H](N(CC1(F)F)C(=O)[C@H]([C@H](CC2=CC(=CC=C2)F)NC(=O)C3=C4CCNC4=CC=C3)O)C(=O)NCC=C)C
InChI
InChI=1S/C29H33F3N4O4/c1-4-12-34-26(39)24-28(2,3)29(31,32)16-36(24)27(40)23(37)22(15-17-7-5-8-18(30)14-17)35-25(38)20-9-6-10-21-19(20)11-13-33-21/h4-10,14,22-24,33,37H,1,11-13,15-16H2,2-3H3,(H,34,39)(H,35,38)/t22-,23-,24+/m0/s1
InChIKey
FCFIOJRYHKWBPE-KMDXXIMOSA-N
Compound name
N-[(2S,3S)-4-[(2S)-4,4-difluoro-3,3-dimethyl-2-(prop-2-enylcarbamoyl)pyrrolidin-1-yl]-1-(3-fluorophenyl)-3-hydroxy-4-oxobutan-2-yl]-2,3-dihydro-1H-indole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

558.24536 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.25264 228.6
[M+Na]+ 581.23458 230.9
[M-H]- 557.23808 229.9
[M+NH4]+ 576.27918 236.2
[M+K]+ 597.20852 225.4
[M+H-H2O]+ 541.24262 218.9
[M+HCOO]- 603.24356 236.2
[M+CH3COO]- 617.25921 252.7
[M+Na-2H]- 579.22003 220.3
[M]+ 558.24481 222.4
[M]- 558.24591 222.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe